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AcTmTl4

Alexandria ALEX

Alex-ID: agm003752003 · Space group: Cmmm (#65)

Basic Information

Formula
AcTmTl4
Alex-ID
agm003752003
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.69
ų
Cell a
5.0836
Å
Cell b
5.0800
Å
Cell c
8.2308
Å
α angle
89.96
°
β angle
90.02
°
γ angle
84.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmTl4
Ac
1.00 · 16.7%
Tm
1.00 · 16.7%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2865
eV/atom
Formation energy
-0.0218
eV/atom
Corrected total energy
-18.1756
eV
Raw total energy
-18.1756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0804
eV
DOS at Fermi level
4.3926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2192_spg65

Decomposition

TmTl AcTl3

Computed at

2022-04-19 08:22:30.649855

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003752003).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003752003
data_agm003752003
_cell_length_a     5.08363
_cell_length_b     5.07998
_cell_length_c     8.23078
_cell_angle_alpha  89.95605
_cell_angle_beta   90.01854
_cell_angle_gamma  84.82088
_cell_volume       211.68978
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.50099 0.49759 0.99816 1.00000
  Tm1 Tm 0.00164 0.99693 0.49816 1.00000
  Tl1 Tl 0.50143 0.99737 0.28291 1.00000
  Tl2 Tl 0.50170 0.99782 0.71335 1.00000
  Tl3 Tl 0.00084 0.49683 0.71361 1.00000
  Tl4 Tl 0.00118 0.49718 0.28265 1.00000
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